(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

C28H21NO8 — CID 3911944

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCOc1ccc2c(COC(=O)c3cc(CN4C(=O)c5ccccc5C4=O)ccc3OC)cc(=O)oc2c1
InChIInChI=1S/C28H21NO8/c1-34-18-8-9-19-17(12-25(30)37-24(19)13-18)15-36-28(33)22-11-16(7-10-23(22)35-2)14-29-26(31)20-5-3-4-6-21(20)27(29)32/h3-13H,14-15H2,1-2H3
InChIKeyBJKVGNYJNNOQNO-UHFFFAOYSA-N
MW499.48 g/mol
LogP3.96
Rot. Bonds7

About (7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (PubChem CID 3911944) has the molecular formula C28H21NO8 and a molecular weight of 499.48 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
PubChem CID3911944
Molecular FormulaC28H21NO8
Molecular Weight499.48 g/mol
Exact Mass499.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCOc1ccc2c(COC(=O)c3cc(CN4C(=O)c5ccccc5C4=O)ccc3OC)cc(=O)oc2c1
InChIInChI=1S/C28H21NO8/c1-34-18-8-9-19-17(12-25(30)37-24(19)13-18)15-36-28(33)22-11-16(7-10-23(22)35-2)14-29-26(31)20-5-3-4-6-21(20)27(29)32/h3-13H,14-15H2,1-2H3
InChIKeyBJKVGNYJNNOQNO-UHFFFAOYSA-N
XLogP3.96
TPSA112.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3379402
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
2-methoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 46541751
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3933815
2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 18098564
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 24518441
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 16589210

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (CID 3911944) is (7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is COc1ccc2c(COC(=O)c3cc(CN4C(=O)c5ccccc5C4=O)ccc3OC)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The InChIKey is BJKVGNYJNNOQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO8/c1-34-18-8-9-19-17(12-25(30)37-24(19)13-18)15-36-28(33)22-11-16(7-10-23(22)35-2)14-29-26(31)20-5-3-4-6-21(20)27(29)32/h3-13H,14-15H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate has a molecular weight of 499.48 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is sourced from PubChem (CID 3911944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).